From owner-chemistry@ccl.net Thu Mar 5 10:07:00 2015 From: "Kunal Roy kroy(~)pharma.jdvu.ac.in" To: CCL Subject: CCL: Elsevier Book on "QSAR": Now Available on Google Book Message-Id: <-51088-150305100553-7371-brVKYB9LK4i9T6Vu71IvQQ]*[server.ccl.net> X-Original-From: "Kunal Roy" Date: Thu, 5 Mar 2015 10:05:51 -0500 Sent to CCL by: "Kunal Roy" [kroy ~~ pharma.jdvu.ac.in] Dear Colleagues, I would like to share here some information which the researchers working in the field of QSAR and allied studies may find important and interesting. Quantitative structure-activity relationship (QSAR) modeling has witnessed wide application in the fields of medicinal chemistry and predictive toxicology in the last five decades. QSAR increases the probability of finding new drug/chemical candidates with optimum properties/activities, thus avoiding the synthesis and biological screening of fewer potential molecules and saving time and money. It also helps in screening chemicals for target property or toxicity, thus helping in the prioritization of experimental testing and providing excellent statistical filtering tools. QSAR has now evolved as a well-recognized tool for application in pharmaceutical sciences, chemistry and related fields when a biological activity or property or toxicity is the end point of the study for a series of drugs/chemicals of certain degree of structural similarity. QSAR and molecular modeling studies have been included as a topic in many undergraduate and postgraduate programmes in pharmaceutical and chemical sciences all over the world. Though there are many reference texts on the advanced topics of QSAR, only limited resources are available covering the basic aspects of QSAR for the beginners in the field. Academic Press (Elsevier) is going to release a new book Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment authored by Roy, Kar and Das (ISBN 9780128016336), in which, the authors have tried to incorporate all the fundamental information on QSAR so that novice readers may become acquainted with the various aspects of the field. This book is intended for the students of Pharmaceutical and Chemical Sciences having QSAR as a topic in their undergraduate and postgraduate curricula. It should also be useful for the new researchers in the QSAR field. A significant portion of the book is now available for FREE PREVIEW on Google Book at http://books.google.co.uk/books? id=bkFOBQAAQBAJ&printsec=frontcover&source=gbs_atb#v=onepage&q&f=false . The content list is also available at http://books.google.co.uk/books/about/Understanding_the_Basics_of_QSAR_for_Ap p.html?id=bkFOBQAAQBAJ&redir_esc=y Best regards, Kunal Roy ===================================================== Kunal Roy, Ph.D. Associate Professor, Drug Theoretics and Cheminformatics Lab, Department of Pharmaceutical Technology, JADAVPUR UNIVERSITY, Kolkata 700 032 (INDIA) & Fellow, MANCHESTER INSTITUTE OF BIOTECHNOLOGY, 131 Princess Street, Manchester M1 7DN (UK) Email : kroy ~ pharma.jdvu.ac.in , kunalroy_in ~ yahoo.com , kunal.roy ~ manchester.ac.uk ; Phone: +91 33 2457 2051 (Off., India), +44 161 3065183 (Off., UK); Mobile: +44(0)7579206865 (UK) URL : http://sites.google.com/site/kunalroyindia/ , http://www.jaduniv.edu.in/htdocs/profile.php?uid=550 Google scholar citation page: http://scholar.google.com/citations? user=j5iRuhwAAAAJ&hl=en Publication list: http://www.researcherid.com/rid/B-1673-2009 ORCID: http://orcid.org/0000-0003-4486-8074 From owner-chemistry@ccl.net Thu Mar 5 11:34:01 2015 From: "satya prakash singh satyapiit]=[gmail.com" To: CCL Subject: CCL: Energy Barrier-Orbital Interaction Message-Id: <-51089-150305000540-23319-3RpsV2yi+fftzOctASjPbg%server.ccl.net> X-Original-From: "satya prakash singh" Date: Thu, 5 Mar 2015 00:05:39 -0500 Sent to CCL by: "satya prakash singh" [satyapiit*|*gmail.com] Dear All, I have computationally studied the reaction pathways of some unfavorable reaction which involves the bond forming phenomena. In some cases I am getting desired energy barrier for the bond forming process while for some I am getting higher barrier. I want to explain the energy barrier in terms of orbital interaction but I do not have much more explanation. If anyone have idea with orbital interaction which explain energy barrier for the reaction then kindly guide me or if any article available.